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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Critical Barriers to Successful Implementation of Earth-Abundant, Mn-Rich Cathodes for Vehicle Applications and Beyond: The Effect of Particle Morphology

As the search for improved and next-generation cathodes continues, it is clear that a deeper understanding of synthesis–structure–electrochemical property relationships is of critical importance. The effects of primary and secondary particle morphologies on various transition metal oxides have been studied, but new findings are still being reported. To date, few studies have focused on the effects of particle morphologies on Li- and Mn-rich oxides (>50% Mn) and even fewer studies have focused on the influence over key properties such as electrode-level impedance. In this study, we report the effects of particle morphologies on the area-specific-impedance (ASI) and thermal behavior of Li- and Mn-rich oxides. Samples with a fixed, layered–layered–spinel (LLS), composition were synthesized with differing primary morphologies and tested under standardized, full-cell protocols. The results suggest that smaller primary particle size (i.e., higher surface area) leads to lower overall ASI, a delay in the increasing impedance at low states-of-charge (SOCs), and surprisingly, improved thermal behavior.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Computation of graph hitting time moments; Chapel code implementation.

The project that developed this is unclassified, with the mandate to produce open source code. This code computes the hitting time moments of a graph using a linear algebra configuration. The goal of this work is to explore the performance capabilities of the Chapel programming language. Toward that end, we generate random adjacency matrices which represent a random graph. The code can also read in an adjacency matrix from a file. The main computation is the Conjugate Gradient method.SAND2020-12651 M. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Barrett, Richard↗
DOE OSTI2025

Radio Frequency Field Programable Gate Array Implementation of Reflectometry Cable Monitoring

PNNL has developed an innovative cable testing system that leverages the Xilinx RF System-on-Chip (RFSoC) technology to create a more flexible and capable measurement tool than traditional approaches. The architecture is designed on the ZCU111 development board and takes advantage of the high-speed digital to analog converters (DAC) and analog to digital converters (ADC) to generate and capture digitally synthesized waveforms. The platform allows engineers to easily adjust power, frequency, duration and modulation on the fly rather than being locked into fixed hardware configurations

Tedeschi, Jonathan [Pacific Northwest National Lab↗
DOE OSTI2020

Evaluating Implementations of the Immersed Boundary Method in the Weather Research and Forecasting Model

The terrain-following coordinate system used by many atmospheric models can cause numerical instabilities due to discretization errors as resolved terrain slopes increase and the grid becomes highly skewed. The immersed boundary (IB) method, which does not require the grid to conform to the terrain, has been shown to alleviate these errors, and has been used successfully for high-resolution atmospheric simulations over steep terrain, including vertical building surfaces. Since many previous applications of IB methods to atmospheric models have used very fine grid resolution (5 m or less), the present study seeks to evaluate IB method performance over a range of grid resolutions and aspect ratios. Two classes of IB algorithms, velocity reconstruction and shear stress reconstruction, are tested within the common framework of the Weather Research and Forecasting (WRF) Model. Performance is evaluated in two test cases, one with flat terrain and the other with the topography of Askervein Hill, both under neutrally stratified conditions. WRF-IB results are compared to similarity theory, observations, and native WRF results. Despite sensitivity to the location at which the IB intersects the model grid, the velocity reconstruction IB method shows consistent performance when used with a hybrid RANS/LES surface scheme. The shear stress reconstruction IB method is not sensitive to the grid intersection, but is less consistent and near-surface velocity errors can occur at coarse resolutions. This study represents an initial investigation of IB method variability across grid resolutions in WRF. Future work will focus on improving IB method performance at intermediate to coarse resolutions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Finite deformation implementation of a mixed-mode single-integral type cohesive zone with reorienting surfaces of separation

To model material ductile failure and crack propagation, cohesive zone elements can be embedded along potential fracture paths in a finite element simulation. When damage criteria are met, elements in the mesh decohere, simulating the formation and propagation of a crack. In this paper, we present a novel computational algorithm based on finite deformation theory, essential to modeling crack initiation and growth in solids undergoing large deformations. This new algorithm was formulated within a Lagrangian frame of reference to extend previous cohesive zone algorithms to include modeling crack growth in finite deformation contexts. The local coordinate system, necessary for defining an embedded cohesive zone, is constructed based upon the current configuration and is updated within the nonlinear iteration process, thereby resulting in the convergence of the solution for a growing crack in a large deformation quasi-static setting. The model’s accuracy was demonstrated by comparing finite element model simulation results with the analytic case of a constant surface separation, as shown in the verification examples. The power and efficacy of the algorithm to capture large deformations during crack growth were then demonstrated with a double cantilever beam example case. It indicates that the model can be applied to a variety of physical circumstances for predicting crack initiation and growth with delamination and fracture.

42 ENGINEERING↗
DOE OSTI2023

Design and implementation of I/O performance prediction scheme on HPC systems through large-scale log analysis

Abstract Large-scale high performance computing (HPC) systems typically consist of many thousands of CPUs and storage units used by hundreds to thousands of users simultaneously. Applications from large numbers of users have diverse characteristics, such as varying computation, communication, memory, and I/O intensity. A good understanding of the performance characteristics of each user application is important for job scheduling and resource provisioning. Among these performance characteristics, I/O performance is becoming increasingly important as data sizes rapidly increase and large-scale applications, such as simulation and model training, are widely adopted. However, predicting I/O performance is difficult because I/O systems are shared among all users and involve many layers of software and hardware stack, including the application, network interconnect, operating system, file system, and storage devices. Furthermore, updates to these layers and changes in system management policy can significantly alter the I/O behavior of applications and the entire system. To improve the prediction of the I/O performance on HPC systems, we propose integrating information from several different system logs and developing a regression-based approach to predict the I/O performance. Our proposed scheme can dynamically select the most relevant features from the log entries using various feature selection algorithms and scoring functions, and can automatically select the regression algorithm with the best accuracy for the prediction task. The evaluation results show that our proposed scheme can predict the write performance with up to 90% prediction accuracy and the read performance with up to 99% prediction accuracy using the real logs from the Cori supercomputer system at NERSC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au$^{–}_{20}$ nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Projective Hedging Algorithms for Multistage Stochastic Programming, Supporting Distributed and Asynchronous Implementation

Here we propose a decomposition algorithm for multistage stochastic programming that resembles the progressive hedging method of Rockafellar and Wets but is provably capable of several forms of asynchronous operation. We derive the method from a class of projective operator splitting methods fairly recently proposed by Combettes and Eckstein, significantly expanding the known applications of those methods. Our derivation assures convergence for convex problems whose feasible set is compact, subject to some standard regularity conditions and a mild “fairness” condition on subproblem selection. The method’s convergence guarantees are deterministic and do not require randomization, in contrast to other proposed asynchronous variations of progressive hedging. Computational experiments described in an online appendix show the method to outperform progressive hedging on large-scale problems in a highly parallel computing environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Development of SCALE Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI) from SCALE 5 through SCALE 6.2

This review paper provides an abbreviated historical review of the development of the TSUNAMI capabilities in SCALE, beginning with the first initiatives, to provide new insights into validation, uncertainty quantification, and safety assessment. The tools of TSUNAMI have evolved substantially over two decades to meet the growing application analysis and experiment design needs. Even more advancements are emerging as the next generation of innovators continue to use and develop these tools.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Performance of the Initial Implementation of the Shift Monte Carlo Code in SCALE 6.3

The Shift Monte Carlo code will be introduced in SCALE 6.3 as an alternative to the KENO V.a, KENO-VI, and Monaco codes. Calculations were performed to establish the performance of Shift for criticality safety analyses within the criticality safety analyses sequence (CSAS) based on models in the Verified, Archived Library of Inputs and Data (VALID). This test suite contains over 600 critical experiment models covering a broad range of fissile materials and neutron energy spectra. The comparisons presented include calculated k eff values and runtime performance for serial calculations and a selection of parallel calculations. Comparisons are presented for multigroup (MG) and continuous-energy (CE) calculations for KENO V.a and KENO-VI models. Results generated with a beta version of SCALE 6.3 indicate excellent agreement in k eff values between KENO and Shift. The largest differences in the average k eff value calculated for the 15 categories of KENO V.a models are 0.00020 ± 0.00011 Δ k for MG calculations and 0.00011 ± 0.00005 Δ k for CE calculations. Similar comparisons in three categories using KENO-VI result in the largest differences for MG calculations: as 0.00004 ± 0.00003 Δ k , and -0.00002 ± 0.00003 Δ k for CE. The preliminary results also indicate that Shift is faster than KENO on a per particle basis, especially for fast spectrum systems. The uncertainty per history is also higher, however, so the Monte Carlo figure of merit is higher for KENO for thermal and intermediate spectrum systems. As expected, Shift generally has better speedup than KENO for parallel calculations, regardless of neutron energy spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Chasing ghosts: characterization of artifact generation in coded aperture decoding due to experimental implementation

Coded aperture imaging is a form of lensless aperture imaging that projects multiple overlapping images of the source onto the detector, enhancing signal strength, which is advantageous for low-flux sources or high-resolution imaging. This technique requires decoding of the detector signal to reconstruct the original source, which involves convolving the detector data with the aperture pattern. When the signal is from a centered point source, the reconstructed source image is known as the point spread function (PSF). A clean PSF without artifacts is a Dirac delta function [Appl. Opt. 20, 1858 (1981)]. This paper examines the robustness of the decoding process against variations in experimental tolerances by analyzing artifact growth in the reconstructed PSF. We illustrate the effects of incorrect magnification, rotation, and detector size and find that aperture–detector rotational misalignment about the imaging axis is the most sensitive parameter, with significant artifact generation occurring with angular offsets of less than one degree. We discuss compensation methods for imperfect aperture placement, finding that small detector sizes produce uncompensatable artifact generation, and compare theoretical predictions with experimental PSF measurements of a rank , 6.8 mm thick (less than one mean free path) coded aperture with a 3.5 mm cell size, conducted at the MegaJOuLe Neutron Imaging Radiography dense plasma focus [IEEE Trans. Plasma Sci. 49, 3299 (2021)] using a 2.45 MeV neutron source. Based on our findings, we recommend using magnified coded apertures in the under-sampled regime, which allows for the inclusion of fiducial markers to characterize aperture–detector rotational offsets and the addition of mechanical coupling, where possible, to constrain rotational and magnification offsets.

Selwood, M. P. [Lawrence Livermore National Labora↗